Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ATP_J_5(4YMU) / Model_15(4YMU/J) = [6.2]	Download	1341.81	14.89	MIELRDVSVCFKQKEKEIQAVDSVDLTIEKGDVYGIVGYSGAGKSTLVRVMNLLQKPTAGEVIVNQTNLSQLSPKELRKERKAIGMIFQHFNLMESRTIFDNVDFSLKYSGKSKQERRQKVNELLELVGLEEKASAYPKQLSGGQKQRVAIARALANEPKVLLCDEATSALDPKTTLQILALLKKLNRQLGLTIVLITHEMQVVKEICNKVAVMEDGRIVEKGSSIQIFSNPEEELTKDFIRTATHLDQALETIIAHSAFADQIANKWLVELSYIGNQTNEPLIAHLYSKYQVTANILYGNVELLQETPLGSLIVTLAGETKQRKKALDYLIKSGVKINILQKNDLDSRIKVIEGGR
Consensus [pKd Mean = 6.20]	-	1341 (s=0)	14 (s=0)	MIELRDVSVCFKQKEKEIQAVDSVDLTIEKGDVYGIVGYSGAGKSTLVRVMNLLQKPTAGEVIVNQTNLSQLSPKELRKERKAIGMIFQHFNLMESRTIFDNVDFSLKYSGKSKQERRQKVNELLELVGLEEKASAYPKQLSGGQKQRVAIARALANEPKVLLCDEATSALDPKTTLQILALLKKLNRQLGLTIVLITHEMQVVKEICNKVAVMEDGRIVEKGSSIQIFSNPEEELTKDFIRTATHLDQALETIIAHSAFADQIANKWLVELSYIGNQTNEPLIAHLYSKYQVTANILYGNVELLQETPLGSLIVTLAGETKQRKKALDYLIKSGVKINILQKNDLDSRIKVIEGGR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	9	CG1	10	1	1[O], 5[N], 4[C],
PHE	11	CZ	20	1	10[C], 1[P], 5[N], 4[O],
PHE	11	CD2	21	1	5[N], 1[P], 5[O], 10[C],
PHE	11	CE1	16	1	9[C], 2[O], 5[N],
PHE	11	CE2	22	1	5[N], 1[P], 6[O], 10[C],
PHE	11	CG	19	1	5[N], 4[O], 10[C],
PHE	11	CD1	17	1	10[C], 5[N], 2[O],
LYS	12	CG	3	1	1[C], 2[N],
LYS	12	CD	3	1	1[C], 2[N],
LYS	12	NZ	1	1	1[C],
LYS	12	CE	3	1	1[C], 2[N],
ILE	18	CD1	15	1	9[C], 3[N], 3[O],
ILE	18	CG1	11	1	6[C], 2[N], 3[O],
ILE	18	CG2	15	1	2[N], 4[O], 9[C],
VAL	21	CG2	2	1	1[O], 1[C],
ILE	36	CG2	2	1	2[O],
TYR	39	CD2	5	1	1[P], 4[O],
TYR	39	CG	5	1	1[P], 4[O],
TYR	39	CE1	1	1	1[O],
TYR	39	CZ	1	1	1[O],
TYR	39	CD1	2	1	2[O],
TYR	39	CE2	2	1	2[O],
SER	40	OG	18	1	4[C], 3[P], 11[O],
LYS	44	CG	13	1	10[O], 3[P],
LYS	44	CD	12	1	3[P], 9[O],
LYS	44	CE	12	1	3[P], 9[O],
LYS	44	NZ	13	1	10[O], 3[P],
SER	45	OG	15	1	2[C], 3[P], 10[O],
THR	46	OG1	27	1	10[C], 10[O], 5[N], 2[P],
THR	46	CG2	18	1	8[C], 4[N], 1[P], 5[O],
VAL	48	CG2	2	1	2[O],
ARG	49	CD	9	1	2[C], 1[P], 2[N], 4[O],
ARG	49	CZ	5	1	3[C], 2[N],
ARG	49	NE	7	1	2[O], 2[N], 3[C],
ARG	49	CG	3	1	1[N], 2[O],
GLN	55	OE1	12	1	6[C], 5[N], 1[O],
GLN	55	CD	11	1	5[C], 1[O], 5[N],
GLN	55	NE2	10	1	5[C], 5[N],
GLN	55	CG	9	1	4[C], 4[N], 1[O],
GLN	89	CG	1	1	1[O],
GLN	89	OE1	7	1	6[O], 1[P],
GLN	89	CD	4	1	3[O], 1[P],
GLN	89	NE2	3	1	1[P], 2[O],
ASP	165	OD1	5	1	1[P], 4[O],
ASP	165	OD2	10	1	7[O], 3[P],
ASP	165	CG	5	1	4[O], 1[P],
GLU	166	OE2	13	1	10[O], 3[P],
GLU	166	OE1	13	1	3[P], 10[O],
GLU	166	CD	12	1	9[O], 3[P],
GLU	166	CG	9	1	2[P], 7[O],
SER	169	OG	3	1	1[P], 2[O],
ILE	197	CD1	10	1	2[P], 8[O],
ILE	197	CG1	4	1	3[O], 1[P],
ILE	197	CG2	12	1	9[O], 3[P],
HIS	199	CE1	8	1	2[P], 6[O],
HIS	199	ND1	6	1	1[P], 5[O],
HIS	199	CD2	8	1	6[O], 2[P],
HIS	199	NE2	9	1	7[O], 2[P],
HIS	199	CG	5	1	1[P], 4[O],
MET	214	CG	1	1	1[O],
MET	214	CE	4	1	3[O], 1[P],
MET	214	SD	4	1	3[O], 1[P],
PHE	240	CE2	1	1	1[O],
Total = 63


Binding Site Information :		Doc...
Information extracted from the bests complexes created by comparative docking.